1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919
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PARM91 All-Atom Force Field with TIP3P Water, New LP params, cations
BR 79.90
C 12.01
CA 12.01
CB 12.01
CC 12.01 ?
CD 13.02 ?
CE 13.02
CF 13.02
CG 13.02
CH 13.02
CI 13.02
CJ 13.02
CK 12.01
CM 12.01
CN 12.01
CP 13.02
CQ 12.01 ?
CR 12.01
CT 12.01
CV 12.01
CW 12.01
CX 14.03
CY 13.02 ?
CZ 14.03
C2 14.03
C3 15.03
C* 12.01
CL 35.45
C0 40.08 c0 is calcium
F 19.00
H 1.008
HC 1.008
HO 1.008
HS 1.008
HW 1.008
H2 1.008
H3 1.008
H4 1.008
I 126.9
IM 35.45 ASSUMED TO BE CL-
IP 22.99 ASSUMED TO BE NA+
M1 999. UNDEFINED
M2 999. UNDEFINED
MG 24.305 magnesium
N 14.01
NA 14.01
NB 14.01
NZ 14.01
NP 14.01
NO 14.01
NC 14.01
NT 14.01
N2 14.01
N3 14.01
N* 14.01
O 16.00
W 16.00
OW 16.
OH 16.00
OM 16.00
OS 16.00
O2 16.00
P 30.97
QC 132.9 qc is cesium
QK 39.10 qk is potassium
QL 6.94 ql is lithium
QN 22.99 qn is sodium
QR 85.47 qr is rubidium
S 32.06
SH 32.06
SF 32.06
S* 32.06
CU 63.55
FE 55.0
LP 3.0
C H HO H2 H3 N NA NB NC N2 NT N2 N3 N* O OH OS P O2 MG
OW-HW 553. 0.9572
HW-HW 553. 1.5136
C*-HC 340. 1.08
C -C2 317. 1.522 GLY,ASP,GLU
C -C3 317. 1.522 END
C -CA 469. 1.40 TYR
C -CB 447. 1.419 GUA
C -CD 469. 1.40 TYR
C -CH 317. 1.522 AA
C -CJ 410. 1.444 URA
C -CM 410. 1.444 THY
C -CT 317. 1.522
C -N 490. 1.335 AA
C -N* 424. 1.383 CYT,URA
C -NA 418. 1.388 URAGUA
C -NC 457. 1.358 CYT
C -O 570. 1.229 URAGUA,CYT,AA
C -O2 656. 1.25 GLU,ASP
C -OH 450. 1.364 TYR
C*-C2 317. 1.495 TRP(OL)
C*-CB 388. 1.459 TRP
C*-CG 546. 1.352 TRP
C*-CT 317. 1.495 TRP(OL)
C*-CW 546. 1.352 TRP
C2-C2 260. 1.526 AA(OL)
C2-C3 260. 1.526 ILE(OL)
C2-CA 317. 1.51 PHE,TYR
C2-CC 317. 1.504 HIS
C2-CH 260. 1.526 AA,SUG
C2-N 337. 1.449 GLY(OL)
C2-N2 337. 1.463 ARG(OL)
C2-N3 367. 1.471 LYS(OL)
CH-N3 367. 1.471
C2-NT 367. 1.471 GLY
C2-OH 386. 1.425 SUG(OL),SER
C2-OS 320. 1.425 SUG(OL)
C2-S 222. 1.81 CYX(OL)
C2-SH 222. 1.81 CYS(OL)
C3-CH 260. 1.526 ALA
C3-CM 317. 1.51 THY(use std C-C)
C3-N 337. 1.449 TEST!!!!
C3-N* 337. 1.475 9 methyl bases
C3-N2 337. 1.463 ARG(OL)
C3-N3 367. 1.471
C3-OH 386. 1.425 SUG(OL),SER
C3-OS 320. 1.425 DMP
C3-S 222. 1.81 MET(OL)
C3-SH 222. 1.81 CYS(OL)
CA-CA 469. 1.40 TRP,TYR,PHE
CA-CB 469. 1.404 ADE
CQ-CB 469. 1.404 2-amino purine
CA-CD 469. 1.40 PHE,TYR
CA-CJ 427. 1.433 CYT
CA-CM 427. 1.433
CA-CN 469. 1.40 TRP
CA-CT 317. 1.51 PHE,TYR
CA-HC 340. 1.08
CA-N2 481. 1.340 ARG
CA-NA 427. 1.381 GUA
CA-NC 483. 1.339 ADE,GUA,CYT
CB-CB 520. 1.370 ADE,GUA
CB-CD 469. 1.40 TRP
CB-CN 447. 1.419 TRP
CB-N* 436. 1.374 ADE,GUA
CB-NB 414. 1.391 ADE,GUA,HIS
CB-NC 461. 1.354 ADE,GUA
CC-CF 512. 1.375 HIS
CC-CG 518. 1.371 HIS
CC-CT 317. 1.504 HIS
CC-CV 512. 1.375 HIS
CC-CW 518. 1.371 HIS
CC-NA 422. 1.385 HIS
CC-NB 410. 1.394 ADE,GUA,HIS
CD-CD 469. 1.40 TRP,TYR,PHE
CD-CN 469. 1.40 TRP
CE-N* 440. 1.371 ADE,GUA
CE-NB 529. 1.304 ADE,GUA
CF-NB 410. 1.394 ADE,GUA,HIS
CG-NA 427. 1.381 TRP,HIS
CH-CH 260. 1.526 SUG(as in CH-C2),ILE
CH-N 337. 1.449 AA
CH-N* 337. 1.475 ADE,GUA,CYT,URA
CH-NT 367. 1.471 AA
CH-OH 386. 1.425 RSUG,THR
CH-OS 320. 1.425 SUG
CI-NC 502. 1.324 ADE
CJ-CJ 549. 1.350 URA,CYT
CJ-CM 549. 1.350 THY
CJ-N* 448. 1.365 URA,CYT
CK-HC 340. 1.08
CK-N* 440. 1.371
CK-NB 529. 1.304
CM-CM 549. 1.350
CM-CT 317. 1.51
CM-HC 340. 1.08
CM-N* 448. 1.365
CN-NA 428. 1.38 TRP
CP-NA 477. 1.343 HIS
CP-NB 488. 1.335 HIS(MOD)
CQ-HC 340. 1.08
CQ-NC 502. 1.324
CR-HC 340. 1.08
CR-NA 477. 1.343 HIS
CR-NB 488. 1.335 HIS(MOD)
CT-CT 310. 1.526
CT-HC 331. 1.09
CT-N 337. 1.449
CT-N* 337. 1.475
CT-N2 337. 1.463 ARG(OL)
CT-N3 367. 1.471 LYS(OL)
CT-OH 320. 1.41
CT-OS 320. 1.41
CT-S 222. 1.81 CYX(OL)
CT-SH 222. 1.81 CYS(OL)
CV-HC 340. 1.08
CV-NB 410. 1.394 ADE,GUA,HIS
CW-HC 340. 1.08
CW-NA 427. 1.381 TRP,HIS
H -N 434. 1.01 AA
H -N2 434. 1.01 URA,GUA,HIS
H -NA 434. 1.01 URA,GUA,HIS
H2-N 434. 1.01 AA
H2-N2 434. 1.01 ADE,GUA,CYT,GLN,ASN,ARG
H2-NT 434. 1.01 AA(END)
H3-N2 434. 1.01 ADE,GUA,CYT,GLN,ASN,ARG
H3-N3 434. 1.01 LYS(OL)
HO-OH 553. 0.96 SUG(OL)
HO-OS 553. 0.96 SUG(OL)
HS-SH 274. 1.336 CYS(OL)
LP-S 600. 0.679
LP-SH 600. 0.679
O2-P 525. 1.48 SUG(OL)
OH-P 230. 1.61 SUG(OL)
OS-P 230. 1.61 SUG(OL)
S -S 166. 2.038 CYX(OL) SCHERAGA
HW-OW-HW 100. 104.52
HC-C*-CW 35. 126.8
HC-C*-CB 35. 126.8
C2-C -N 70. 116.6 GLY GELIN
C2-C -O 80. 120.4 ASN(OL) GELIN
C2-C -O2 70. 117. GLU(OL) SCH JPC 79,2379
C3-C -N 70. 116.6 ACET(OL) BENEDETTI
C3-C -O 80. 120.4 ACET(OL)
C3-C -O2 70. 117. GLU(OL) SCH JPC 79,2379
CA-C -CA 85. 120. TYR(OL) GELIN
CA-C -OH 70. 120. TYR(OL) GELIN
CB-C -NA 70. 111.3 GUA
CB-C -O 80. 128.8 GUA
CD-C -CD 85. 120. TYR(OL) GELIN
CD-C -OH 70. 120. TYR(OL) GELIN
CH-C -N 70. 116.6 AA(OL)
CH-C -O 80. 120.4 AA(OL)
CH-C -O2 65. 117. AA(OL) SCH JPC 79,2379
CH-C -OH 70. 115. ACID(OL) SCH JPC 79,2379
CJ-C -NA 70. 114.1 URA
CJ-C -O 80. 125.3 URA
CM-C -NA 70. 114.1 THY
CM-C -O 80. 125.3 THY
CT-C -N 70. 116.6
CT-C -O 80. 120.4
CT-C -O2 70. 117. GLU(OL) SCH JPC 79,2379
N -C -O 80. 122.9 AA(OL)
N*-C -NA 70. 115.4 URA
N*-C -NC 70. 118.6 CYT
N*-C -O 80. 120.9 URA,CYT
NA-C -O 80. 120.6 URA(2),GUA
NC-C -O 80. 122.5 CYT
O -C -O 80. 126.0 COO- terminal residues
O2-C -O2 80. 126.0 GLU(OL) SCH JPC 79,2379
C2-C*-CB 70. 128.6 TRP(OL)
C2-C*-CG 70. 125. TRP(OL)
C2-C*-CW 70. 125. TRP(OL)
CB-C*-CG 85. 106.4 TRP(OL)
CB-C*-CT 70. 128.6 TRP(OL)
CB-C*-CW 85. 106.4 TRP(OL)
CT-C*-CW 70. 125. TRP(OL)
C -C2-C2 63.0 112.4 GLU
C -C2-CH 63.0 112.4 ASP
C -C2-N 80.0 110.3 GLY WORK DONE ON 6/23/82
C -C2-NT 80.0 111.2 GLY JCP 76, 1439
C*-C2-CH 63.0 115.6 TRP(OL)
C2-C2-C2 63.0 112.4 PRO,LYS
C2-C2-CH 63.0 112.4 MET
C2-C2-N 80.0 111.2 PRO JCP 76, 1439
C2-C2-N2 80.0 111.2 ARG JCP 76, 1439
C2-C2-N3 80.0 111.2 LYS(OL) JCP 76, 1439
C2-C2-NT 80.0 111.2 PRO JCP 76, 1439
C2-C2-OS 80.0 109.5 THF fit
C2-C2-S 50. 114.7 MET SCHERAGA JPC 79,1428
C3-C2-CH 63.0 112.4 ILE
C3-C2-OS 80.0 109.5 MEE
CA-C2-CH 63. 114. PHE(OL) SCH JPC 79,2379
CC-C2-CH 63.0 113.1 HIS(OL)
CH-C2-CH 63.0 112.4 SUG,LEU
CH-C2-OH 80.0 109.5 SER,end sugar
CH-C2-OS 80.0 109.5 SUG
CH-C2-S 50. 114.7 CYX SCHERAGA JPC 79,1428
CH-C2-SH 50.0 108.6 CYS
C -CA-CA 85. 120. TYR(OL)
C -CA-HC 35. 120.0
C2-CA-CA 70. 120. PHE(OL)
C2-CA-CD 70. 120. PHE(OL)
CA-CA-CA 85. 120. PHE(OL)
CA-CA-CB 85. 120. TRP(OL)
CA-CA-CN 85. 120. TRP(OL)
CA-CA-CT 70. 120. PHE(OL)
CA-CA-HC 35. 120.0
CB-CA-HC 35. 120.0
CB-CQ-HC 35. 120.0 2-amino purine
CB-CA-N2 70. 123.5 ADE
CB-CA-NC 70. 117.3 ADE
CB-CQ-NC 70. 117.3 2-amino purine
CD-CA-CD 85. 120. PHE(OL)
CJ-CA-N2 70. 120.1 CYT
CJ-CA-NC 70. 121.5 CYT
CM-CA-N2 70. 120.1
CM-CA-NC 70. 121.5
CN-CA-HC 35. 120.0
N2-CA-N2 70. 120. ARG(OL)
N2-CA-NA 70. 116.0 GUA
N2-CA-NC 70. 119.3 ADE,GUA
NA-CA-NC 70. 123.3 GUA
C -CB-CB 85. 119.2 GUA
C -CB-NB 70. 130. GUA
C*-CB-CA 85. 134.9 TRP(OL)
C*-CB-CD 85. 134.9 TRP(OL)
C*-CB-CN 85. 108.8 TRP(OL)
CA-CB-CB 85. 117.3 ADE
CQ-CB-CB 85. 117.3 2-amino purine
CA-CB-CN 85. 116.2 TRP
CA-CB-NB 70. 132.4 ADE
CQ-CB-NB 70. 132.4 2-amino purine
CB-CB-N* 70. 106.2 GUA,ADE
CB-CB-NB 70. 110.4 GUA,ADE
CB-CB-NC 70. 127.7 GUA,ADE
CD-CB-CN 85. 116.2 TRP
N*-CB-NC 70. 126.2 GUA,ADE
C2-CC-CF 70. 131.9 HIS(OL)
C2-CC-CG 70. 129.05 HIS(OL)
C2-CC-CV 70. 131.9 HIS(OL)
C2-CC-CW 70. 129.05 HIS(OL)
C2-CC-NA 70. 122.2 HIS(OL)
C2-CC-NB 70. 121.05 HIS(OL)
CF-CC-NA 70. 105.9 HIS(OL)
CG-CC-NA 70. 108.75 HIS(OL)
CG-CC-NB 70. 109.9 HIS(OL)
CT-CC-CV 70. 120.00 HIS(OL)
CT-CC-CW 70. 120.00 HIS(OL)
CT-CC-NA 70. 120.00 HIS(OL)
CT-CC-NB 70. 120.00 HIS(OL)
CV-CC-NA 70. 120.00 HIS(OL)
CW-CC-NA 70. 120.00 HIS(OL)
CW-CC-NB 70. 120.00 HIS(OL)
C -CD-CD 85. 120. TYR(OL)
CA-CD-CD 85. 120. PHE
CB-CD-CD 85. 120. TRP(OL)
CD-CD-CD 85. 120. PHE(OL)
CD-CD-CN 85. 120. TRP(OL)
N*-CE-NB 70. 113.9 ADE,GUA
CC-CF-NB 70. 109.9 HIS(OL)
C*-CG-NA 70. 108.7 TRP(OL)
CC-CG-NA 70. 105.9 HIS(OL)
C -CH-C2 63.0 111.1 AA
C -CH-C3 63.0 111.1 ALA
C -CH-CH 63.0 111.1 ILE
C -CH-N 63.0 110.1 AA WORK DONE ON 6/23/82
C -CH-NT 80.0 109.7 AA
C -CH-N3 80.0 109.7 AA
C2-CH-C3 63.0 111.5 LEU
C2-CH-CH 63.0 111.5 SUG,ILE
C2-CH-N 80.0 109.7 ALA JACS 94, 2657
C2-CH-N* 80.0 109.5 SUG
C2-CH-NT 80.0 109.7 AA
C2-CH-OH 80.0 109.5 SUG (END GROUP)
C2-CH-OS 80.0 109.5 SUG
C3-CH-C3 63.0 111.5 VAL
C3-CH-CH 63.0 111.5 ILE
C3-CH-N 80. 109.5 **
C3-CH-NT 80.0 109.7 AA
C3-CH-OH 80.0 109.5 THR
CH-CH-CH 63.0 111.5 SUG
CH-CH-N 80.0 109.7 ILE JACS 94, 2657
CH-CH-N* 80.0 109.5 SUG
CH-CH-NT 80.0 109.7 AA
CH-CH-N3 80.0 109.7 AA
CH-CH-OH 80.0 109.5 THR,end sugar
CH-CH-OS 80.0 109.5 SUG
N*-CH-OS 80.0 109.5 SUG
NC-CI-NC 70. 129.1 ADE
C -CJ-CJ 85. 120.7 URA
CA-CJ-CJ 85. 117.0 CYT
CJ-CJ-N* 70. 121.2 CYT
CM-CJ-N* 70. 121.2 THY
HC-CK-N* 35. 123.05
HC-CK-NB 35. 123.05
N*-CK-NB 70. 113.9
C -CM-C3 85. 119.7 THY
C -CM-CJ 85. 120.7 THY
C -CM-CM 85. 120.7
C -CM-CT 70. 119.7
C -CM-HC 35. 119.7
C3-CM-CJ 85. 119.7 THY
CA-CM-CM 85. 117.0
CA-CM-HC 35. 123.3
CJ-CM-CT 85. 119.7
CM-CM-CT 70. 119.7
CM-CM-HC 35. 119.7
CM-CM-N* 70. 121.2
HC-CM-N* 35. 119.1
CA-CN-CB 85. 122.7 TRP
CA-CN-NA 70. 132.8 TRP(OL)
CB-CN-CD 85. 122.7 TRP
CB-CN-NA 70. 104.4
CD-CN-NA 70. 132.8 TRP(OL)
NA-CP-NA 70. 110.75 HISP(OL)
NA-CP-NB 70. 111.6 HIS(OL)
HC-CQ-NC 35. 115.45
NC-CQ-NC 70. 129.1
NC-CA-NC 70. 129.1 2-amino purine
HC-CR-NA 35. 120.0
HC-CR-NB 35. 120.0
NA-CR-NA 70. 120.00 HISP(OL)
NA-CR-NB 70. 120.00 HIS(OL)
C -CT-CT 63.0 111.1 AA
C -CT-HC 35. 109.5
C -CT-N 63.0 110.1 AA WORK DONE ON 6/23/82
C*-CT-CT 63.0 115.6 TRP(OL)
C*-CT-HC 35. 109.5
CA-CT-CT 63. 114. PHE(OL) SCH JPC 79,2379
CA-CT-HC 35. 109.5
CC-CT-CT 63.0 113.1 HIS(OL)
CC-CT-HC 35. 109.5
CM-CT-HC 35. 109.5
CT-CT-CT 40. 109.5
CT-CT-HC 35. 109.5
CT-CT-N 80.0 109.7 ALA JACS 94, 2657
CT-CT-N* 50. 109.5
CT-CT-N2 80.0 111.2 ARG JCP 76, 1439
C -CT-N3 80.0 111.2 Amino terminal residues
CT-CT-N3 80.0 111.2 LYS(OL) JCP 76, 1439
CT-CT-OH 50. 109.5
CT-CT-OS 50. 109.5
CT-CT-S 50. 114.7 CYX SCHERAGA JPC 79,1428
CT-CT-SH 50.0 108.6 CYS
HC-CT-HC 35. 109.5
HC-CT-N 35. 109.5
HC-CT-N* 35. 109.5
HC-CT-N2 35. 109.5
HC-CT-N3 35. 109.5
HC-CT-OH 35. 109.5
HC-CT-OS 35.0 109.5 SUG
HC-CT-S 35. 109.5
HC-CT-SH 35. 109.5
N*-CT-OS 50. 109.5
CC-CV-HC 35. 120.0
CC-CV-NB 70. 120.00 HIS(OL)
HC-CV-NB 35. 120.0
C*-CW-HC 35. 120.0
C*-CW-NA 70. 108.7 TRP(OL)
CC-CW-HC 35. 120.0
CC-CW-NA 70. 120.00 HIS(OL)
HC-CW-NA 35. 120.0
C -N -C2 50. 121.9 PRO(OL)
C -N -C3 50. 121.9 TEST!!!!!!!!
C -N -CH 50. 121.9 AA(OL)
C -N -CT 50. 121.9
C -N -H 35. 119.8 AA(OL)
C -N -H2 35. 120. GLN,ASN **
C2-N -CH 50. 118. PRO(OL) DETAR JACS 99,1232
C2-N -H 38. 118.4 AA(OL)
C3-N -H 38. 118.4 TEST!!!!!!!
CH-N -H 38. 118.4 AA(OL)
CT-N -CT 50. 118. PRO(OL) DETAR JACS 99,1232
CT-N -H 38. 118.4
H -N -H 35. 120. ADE,CYT,GUA,GLN,ASN **
H3-N -H3 35. 120. ADE,CYT,GUA,GLN,ASN **
C -N*-CH 70. 117.6 URA,CYT
C -N*-CJ 70. 121.6 URA,CYT
C -N*-CM 70. 121.6
C -N*-CT 70. 117.6
C -N*-H 35. 119.2
C3-N*-CB 70. 125.8 9 methylated guan,aden
C3-N*-CE 70. 128.8 Methylated purines
C3-N*-CK 70. 128.8
CB-N*-CE 70. 105.4 GUA,ADE
CB-N*-CH 70. 125.8 GUA,ADE
CB-N*-CK 70. 105.4
CB-N*-CT 70. 125.8
CB-N*-H 35. 127.3
CE-N*-CH 70. 128.8 GUA,ADE
CE-N*-CT 70. 128.8
CE-N*-H 35. 127.3
CH-N*-CJ 70. 121.2 URA,CYT
CH-N*-CK 70. 128.8
CJ-N*-CT 70. 121.2
CJ-N*-H 35. 119.2
CK-N*-CT 70. 128.8
CM-N*-CT 70. 121.2
CM-N*-H 35. 119.2
C2-N2-CA 50. 123.2 ARG(OL)
C2-N2-H2 35. 118.4 ARG(OL)
C2-N2-H3 35. 118.4 ARG(OL)
C3-N2-CA 50. 123.2 ARG(OL)
C3-N2-H2 35. 118.4 ARG(OL)
CA-N2-CT 50. 123.2 ARG(OL)
CA-N2-H 35. 120. ARG(OL)
CA-N2-H2 35. 120. ADE,CYT,GUA,ARG
CA-N2-H3 35. 120. ADE,CYT,GUA,ARG
CT-N2-H3 35. 118.4 ARG(OL)
H2-N2-H2 35. 120. ADE,CYT,GUA,GLN,ASN,ARG
H3-N2-H3 35. 120. ADE,CYT,GUA,GLN,ASN,ARG
C2-N3-H3 35. 109.5 LYS
C3-N3-H3 35. 109.5
CT-N3-H3 35. 109.5 LYS
CH-N3-H3 35. 109.5 LYS
H3-N3-H3 35. 109.5 LYS
CT-N3-CT 50. 113.0 proline j.phys chem 1979 p 2361
C -NA-C 70. 126.4 URA
C -NA-CA 70. 125.2 GUA
C -NA-H 35. 116.8 GUA,URA(2)
CA-NA-H 35. 118.0 GUA
CC-NA-CP 70. 107.30 HIS(OL)
CC-NA-CR 70. 120.00 HIS(OL)
CC-NA-H 35. 120.00 HIS(OL)
CG-NA-CN 70. 111.6 TRP(OL)
CG-NA-CP 70. 107.3 HIS(OL)
CG-NA-CR 70. 107.3 HIS(OL)
CG-NA-H 35. 126.35 HIS(OL)
CN-NA-CW 70. 111.6 TRP(OL)
CN-NA-H 35. 123.1 TRP
CP-NA-H 35. 126.35 HIS(OL)
CR-NA-CW 70. 120.00 HIS(OL)
CR-NA-H 35. 120.00 HIS(OL)
CW-NA-H 35. 120.00 HIS(OL)
CB-NB-CE 70. 103.8 GUA,ADE
CB-NB-CK 70. 103.8
CC-NB-CP 70. 105.3 HIS(OL)
CC-NB-CR 70. 117.0 HIS(OL)
CF-NB-CP 70. 105.3 HIS(OL)
CF-NB-CR 70. 105.3 HIS(OL)
CR-NB-CV 70. 117.0 HIS(OL)
C -NC-CA 70. 120.5 CYT
CA-NC-CB 70. 112.2 GUA
CA-NC-CI 70. 118.6 ADE
CA-NC-CQ 70. 118.6
CB-NC-CI 70. 111.0 ADE
CB-NC-CQ 70. 111.0
C2-NT-H2 35. 109.5 AA
CH-NT-H2 35. 109.5 GLY
H2-NT-H2 35. 109.5 AA(END)
C -OH-HO 35. 113.0 TYR(PHENOL) HARMONY MEOH
C2-OH-HO 55.0 108.5 SUG,SER(OL,mod)
C3-OH-HO 55.0 108.5 SUG,SER(OL,mod)
CH-OH-HO 55.0 108.5 THR(OL),SUG
CT-OH-HO 55. 108.5 ! End of SJW input for CT types
HO-OH-HO 47. 104.5
HO-OH-P 45.0 108.5 SUG(OL)
C2-OS-C2 100.0 111.8 DME based
C2-OS-C3 100.0 111.8 DME based
C2-OS-HO 55.0 108.5 SUG
C2-OS-P 100.0 120.5 SUG(OL)
C3-OS-P 100.0 120.5 DMPhos based
CH-OS-CH 100.0 111.8 SUG(dme based)
CH-OS-HO 55.0 108.5 SUG
CH-OS-P 100.0 120.5 SUG
CT-OS-CT 60. 109.5
CT-OS-P 100. 120.5
O -C -O2 80. 126.0 adk
O2-P -O2 140.0 119.9 SUG(OL)
O2-P -OH 45.0 108.23 SUG(OL)
O2-P -OS 100.0 108.23 SUG(OL)
OH-P -OS 45.0 102.6 SUG(OL)
OS-P -OS 45.0 102.6 SUG(OL)
C2-S -C3 62. 98.9 MET(OL)
C2-S -LP 150. 96.7
C2-S -S 68. 103.7 CYX(OL) SCHERAGA JPC 79,1428
C3-S -LP 150. 96.7
C3-S -S 68. 103.7 CYX(OL) SCHERAGA JPC 79,1428
CT-S -CT 62. 98.9 MET(OL)
CT-S -LP 150. 96.7
CT-S -S 68. 103.7 CYX(OL) SCHERAGA JPC 79,1428
LP-S -LP 150. 160.0
LP-S -S 150. 96.7
C2-SH-HS 44. 96.0 CYS(OL)
C2-SH-LP 150. 96.7
C3-SH-HS 44. 96.0 CYS(OL)
C3-SH-LP 150. 96.7
CT-SH-HS 44. 96.0 CYS(OL)
CT-SH-LP 150. 96.7
HS-SH-HS 35. 92.07
HS-SH-LP 150. 96.7
LP-SH-LP 150. 160.0
P -OS-P 100. 120.5
X -C -C2-X 2 0.0 180. 3.
X -C -CA-X 4 5.3 180. 2.
X -C -CB-X 4 4.4 180. 2.
X -C -CD-X 2 5.3 180. 2.
X -C -CH-X 4 0.0 0. 2.
X -C -CJ-X 2 3.1 180. 2.
X -C -CM-X 4 3.1 180. 2.
X -C -CT-X 6 0.0 0. 2.
X -C -N -X 4 10.0 180. 2.
X -C -N*-X 4 5.8 180. 2.
X -C -NA-X 4 5.4 180. 2.
X -C -NC-X 2 8.0 180. 2.
X -C -OH-X 2 1.8 180. 2.
X -C*-C2-X 2 0.0 0. 2.
X -C*-CB-X 4 4.8 180. 2.
X -C*-CG-X 2 23.6 180. 2.
X -C*-CT-X 6 0.0 0. 2.
X -C*-CW-X 4 23.6 180. 2.
X -C2-C2-X 1 2.0 0. 3.
X -C2-CA-X 2 0.0 0. 2.
X -C2-CC-X 2 0.0 0. 2.
X -C2-CH-X 2 2.0 0. 3.
X -C2-N -X 2 0.0 0. 3.
X -C2-N2-X 2 0.0 0. 3.
X -C2-N3-X 3 1.4 0. 3.
X -C2-NT-X 2 1.0 0. 3.
X -C2-N3-X 2 1.0 0. 3.
X -C2-OH-X 1 0.5 0. 3.
X -C2-OS-X 1 1.45 0. 3.
X -C2-S -X 1 1.0 0. 3.
X -C2-SH-X 1 0.75 0. 3.
X -CA-CA-X 4 5.3 180. 2.
X -CA-CB-X 4 10.2 180. 2.
X -CQ-CB-X 4 10.2 180. 2.
X -CA-CD-X 2 5.3 180. 2.
X -CA-CJ-X 2 3.7 180. 2.
X -CA-CM-X 4 3.7 180. 2.
X -CA-CN-X 4 10.6 180. 2.
X -CA-CT-X 6 0.0 0. 2.
X -CA-N2-X 4 6.8 180. 2.
X -CA-NA-X 4 6.0 180. 2.
X -CA-NC-X 2 9.6 180. 2.
X -CB-CB-X 4 16.3 180. 2.
X -CB-CD-X 4 5.3 180. 2.
X -CB-CN-X 4 20.0 180. 2.
X -CB-N*-X 4 6.6 180. 2.
X -CB-NB-X 2 5.1 180. 2.
X -CB-NC-X 2 8.3 180. 2.
X -CC-CF-X 2 14.3 180. 2.
X -CC-CG-X 2 15.9 180. 2.
X -CC-CT-X 6 0.0 0. 2.
X -CC-CV-X 4 14.3 180. 2.
X -CC-CW-X 4 15.9 180. 2.
X -CC-NA-X 4 5.6 180. 2.
X -CC-NB-X 2 4.8 180. 2.
X -CD-CD-X 1 5.3 180. 2.
X -CD-CN-X 2 5.3 180. 2.
X -CE-N*-X 2 6.7 180. 2.
X -CE-NB-X 1 20.0 180. 2.
X -CF-NB-X 1 4.8 180. 2.
X -CG-NA-X 2 6.0 180. 2.
X -CH-CH-X 4 2.0 0. 3.
X -CH-N -X 4 0.0 0. 3.
X -CH-N*-X 4 0.0 0. 2.
X -CH-NT-X 4 1.0 0. 3.
X -CH-N3-X 4 1.0 0. 3.
X -CH-OH-X 2 0.5 0. 3.
X -CH-OS-X 2 1.45 0. 3.
X -CI-NC-X 1 13.5 180. 2.
X -CJ-CJ-X 1 24.4 180. 2.
X -CJ-CM-X 2 24.4 180. 2.
X -CJ-N*-X 2 7.4 180. 2.
X -CK-N*-X 4 6.7 180. 2.
X -CK-NB-X 2 20. 180. 2.
X -CM-CM-X 4 24.4 180. 2.
X -CM-CT-X 6 0.0 0. 3.
X -CM-N*-X 4 7.4 180. 2.
X -CN-NA-X 4 12.2 180. 2.
X -CP-NA-X 2 9.3 180. 2.
X -CP-NB-X 1 10.0 180. 2.
X -CQ-NC-X 2 13.5 180. 2.
X -CR-NA-X 4 9.3 180. 2.
X -CR-NB-X 2 10.0 180. 2.
X -CT-CT-X 9 1.3 0. 3.
X -CT-N -X 6 0.0 0. 3.
X -CT-N*-X 6 0.0 0. 2.
X -CT-N2-X 6 0.0 0. 3.
X -CT-N3-X 9 1.4 0. 3.
X -CT-OH-X 3 0.5 0. 3.
X -CT-OS-X 3 1.15 0. 3.
X -CT-S -X 3 1.0 0. 3.
X -CT-SH-X 3 0.75 0. 3.
X -CV-NB-X 2 4.8 180. 2.
X -CW-NA-X 4 6.0 180. 2.
X -OH-P -X 3 0.75 0. 3.
X -OS-P -X 3 0.75 0. 3.
C2-C2-S -LP 1 0. 0. 3.
CH-C2-SH-LP 1 0. 0. 3.
LP-S -S -LP 1 0. 0. 3.
LP-S -S -C2 1 0. 0. 3.
LP-S -S -CT 1 0. 0. 3.
O -C -C2-N 1 0.2 180. 3.
O -C -CH-N 1 0.1 180. 3.
O -C -CH-C2 1 0.1 180. 3.
O -C -CH-CH 1 0.1 180. 3.
HC-CT-C -O 1 0.067 180. 3.
CT-CT-C -O 1 0.067 180. 3.
N -CT-C -O 1 0.067 180. 3.
H -N -C -O 1 2.5 180. -2.
H -N -C -O 1 0.65 0. 1.
C2-S -S -C2 1 3.5 0. -2.
C2-S -S -C2 1 0.6 0. 3.
CT-S -S -CT 1 3.5 0. -2.
CT-S -S -CT 1 0.6 0. 3.
OS-CH-CH-OS 1 0.5 0. -3.
OS-CH-CH-OS 1 0.5 0. 2.
OS-CT-CT-OS 1 0.144 0. -3.
OS-CT-CT-OS 1 0.5 0. 2.
OS-CT-CT-OH 1 0.144 0. -3.
OS-CT-CT-OH 1 0.5 0. 2.
OH-CT-CT-OH 1 0.144 0. -3.
OH-CT-CT-OH 1 0.5 0. 2.
CT-CT-OS-CT 1 0.383 0. -3.
CT-CT-OS-CT 1 0.2 180. 2.
OS-C2-CH-OS 1 1.0 0. -3.
OS-C2-CH-OS 1 0.5 0. 2.
OS-CH-CH-OH 1 0.5 0. -3.
OS-CH-CH-OH 1 0.5 0. 2.
OS-CH-C2-OH 1 1.0 0. -3.
OS-CH-C2-OH 1 0.5 0. 2.
OS-C2-CH-OH 1 1.0 0. -3.
OS-C2-CH-OH 1 0.5 0. 2.
OS-C2-C2-OH 1 2.0 0. -3.
OS-C2-C2-OH 1 0.5 0. 2.
OS-C2-C2-OS 1 2.0 0. -3.
OS-C2-C2-OS 1 0.5 0. 2.
OH-CH-CH-OH 1 0.5 0. -3.
OH-CH-CH-OH 1 0.5 0. 2.
OH-C2-C2-OH 1 2.0 0. -3.
OH-C2-C2-OH 1 0.5 0. 2.
OH-C2-CH-OH 1 1.0 0. -3.
OH-C2-CH-OH 1 0.5 0. 2.
C2-OS-C2-C2 1 1.45 0. -3.
C2-OS-C2-C2 1 0.10 0. 2.
C3-OS-C2-C3 1 1.45 0. -3.
C3-OS-C2-C3 1 0.10 0. 2.
CH-OS-CH-C2 1 0.725 0. -3.
CH-OS-CH-C2 1 0.1 0. 2.
CH-OS-CH-CH 1 0.725 0. -3.
CH-OS-CH-CH 1 0.1 0. 2.
C2-OS-CH-C2 1 0.725 0. -3.
C2-OS-CH-C2 1 0.1 0. 2.
C2-OS-CH-C3 1 0.725 0. -3.
C2-OS-CH-C3 1 0.1 0. 2.
C3-OS-CH-C3 1 0.725 0. -3.
C3-OS-CH-C3 1 0.1 0. 2.
C2-OS-C2-C3 1 0.725 0. -3.
C2-OS-C2-C3 1 0.1 0. 2.
CH-OS-CH-N* 1 0.725 0. -3.
CH-OS-CH-N* 1 0.000 0. 2.
OH-P -OS-C2 1 .25 0. -3.
OH-P -OS-C2 1 .75 0. 2.
OH-P -OS-CH 1 .25 0. -3.
OH-P -OS-CH 1 .75 0. 2.
OS-P -OS-CH 1 .25 0. -3.
OS-P -OS-CH 1 .75 0. 2.
OS-P -OS-C2 1 .25 0. -3.
OS-P -OS-C2 1 .75 0. 2.
OS-P -OS-C3 1 .25 0. -3.
OS-P -OS-C3 1 .75 0. 2.
OH-P -OS-C3 1 .25 0. -3.
OH-P -OS-C3 1 .75 0. 2.
OH-P -OS-CT 1 .25 0. -3.
OH-P -OS-CT 1 .75 0. 2.
OS-P -OS-CT 1 .25 0. -3.
OS-P -OS-CT 1 .75 0. 2.
HC-CM-CM-HC 1 1.71 180. 2.
C -CM-CM-HC 1 6.59 180. 2.
N*-CM-CM-HC 1 6.59 180. 2.
N*-CM-CM-C 1 9.51 180. 2.
N*-CM-CM-CT 1 6.59 180. 2.
HC-CM-CM-CT 1 1.71 180. 2.
N*-CM-CM-CA 1 9.51 180. 2.
CA-CM-CM-HC 1 6.59 180. 2.
X -C2-CH-X 14.0 180. 3.
X -CH-CH-X 14.0 180. 3.
X -X -N -H 1.0 180. 2.
X -X -N2-H3 1.0 180. 2.
X -X -N2-H2 1.0 180. 2.
X -X -NA-H 1.0 180. 2.
X -X -C -O 10.5 180. 2.
X -O2-C -O2 10.5 180. 2.
X -CH-N -C 14. 180. 3.
X -CH-N3-C 14. 180. 3.
X -H2-N -H2 1.0 180. 2.
X -N2-CA-N2 10.5 180. 2.
X -CH-N -C2 1.0 180. 2.
X -CT-N -CT 1.0 180. 2.
X -X -CA-HC 2. 180. 2.
X -X -C*-HC 0. 180. 2.
X -X -CW-HC 0. 180. 2.
X -X -CN-CB 0. 180. 2.
X -X -CB-CN 0. 180. 2.
X -X -CB-C* 0. 180. 2.
X -X -CB-CA 0. 180. 2.
X -X -CN-CA 0. 180. 2.
X -X -CN-NA 0. 180. 2.
H2-CH-N2-H2 0.0 180. 3.
C3-CH-NT-C 14.0 180. 3.
CH-CH-C -N3 7.0 180. 3.
C2-CH-C -N3 7.0 180. 3.
C3-CH-CA-C3 7.0 180. 3.
C*-NA-CA-CA 0. 180. 2.
H NB 7557. 2385. 4.
H NC 10238. 3071. 4.
H O 7557. 2385. 4.
H O2 4019. 1409. 4.
H OH 7557. 2385. 4.
H OS 7557. 2385. 4.
H OW 7557. 2385. 4.
H S 265720. 35429. 4.
H SH 265720. 35429. 4.
H2 NB 7557. 2385. 4.
H2 NC 10238. 3071. 4.
H2 O 10238. 3071. 4.
H2 O2 4019. 1409. 4.
H2 OH 7557. 2385. 4.
H2 OS 7557. 2385. 4.
H2 OW 7557. 2385. 4.
H2 S 265720. 35429. 4.
H2 SH 265720. 35429. 4.
H3 NB 4019. 1409. 4.
H3 NC 4019. 1409. 4.
H3 O 4019. 1409. 4.
H3 O2 4019. 1409. 4.
H3 OH 4019. 1409. 4.
H3 OS 4019. 1409. 4.
H3 OW 4019. 1409. 4.
H3 S 7557. 2385. 4.
H3 SH 7557. 2385. 4.
HO NB 7557. 2385. 4.
HO NC 10238. 3071. 4.
HO O 7557. 2385. 4.
HO O2 4019. 1409. 4.
HO OH 7557. 2385. 4.
HO OS 7557. 2385. 4.
HO OW 7557. 2385. 4.
HO S 265720. 35429. 4.
HO SH 265720. 35429. 4.
HS NB 14184. 3082. 4.
HS NC 14184. 3082. 4.
HS O 14184. 3082. 4.
HS O2 4019. 1409. 4.
HS OH 14184. 3082. 4.
HS OS 14184. 3082. 4.
HS OW 14184. 3082. 4.
HS S 265720. 35429. 4.
HS SH 265720. 35429. 4.
HW NB 7557. 2385. 4.
HW NC 10238. 3071. 4.
HW O 7557. 2385. 4.
HW O2 4019. 1409. 4.
HW OH 7557. 2385. 4.
HW OS 7557. 2385. 4.
HW OW 0000. 0000. 4.
HW S 265720. 35429. 4.
HW SH 265720. 35429. 4.
N NA N2 N* NP NC NO
C C* CA CB CC CN CM CK CQ CD CE CF CG CP CI CJ CW CV CR CA
C CX CY
STDA RE
H 1.00 0.020
HO 1.00 0.020
HS 1.00 0.020
H2 1.00 0.020
H3 1.00 0.020
HW 0.00 0.0
HC 1.54 0.01
OH 1.65 0.15
OS 1.65 0.15
O 1.6 0.20
O2 1.6 0.20
OW 1.768 0.152
CT 1.80 0.06
CH 1.85 0.09
C2 1.925 0.12
C3 2.00 0.150
C 1.85 0.120
C0 1.60 0.10
MG 1.17 0.10
N 1.75 0.16
NB 1.75 0.16
NC 1.75 0.16
NT 1.85 0.12
N3 1.85 0.08
QC 3.40 0.000081
QK 2.66 0.00033
QL 1.14 0.018
QN 1.87 0.0028
IP 1.87 0.0028
QR 2.96 0.00017
S 2.00 0.20
SH 2.00 0.20
P 2.10 0.20
LP 1.2 0.016
STUB RE
H 1.00 0.020
HC 1.375 0.038
HO 1.00 0.020
H2 1.00 0.020
H3 1.00 0.020
HS 1.00 0.020
OW 1.80 0.12
OH 1.65 0.15
OS 1.65 0.15
O 1.6 0.20
O2 1.6 0.20
CH 2.385 0.049
C2 2.235 0.114
C3 2.165 0.181
C 1.85 0.120
CD 1.85 0.12
N 1.75 0.16
NB 1.75 0.16
NC 1.75 0.16
NT 1.85 0.12
IM 5.00 0.10
IP 5.00 0.10
N3 1.85 0.08
S 2.00 0.20
SH 2.00 0.20
P 2.10 0.20
CU 1.2 0.05
CT 1.80 0.06
I 2.35 0.40
LP 1.2 0.016
END
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